[3H]sumatriptan   

GtoPdb Ligand ID: 119

   
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 73.58
Molecular weight 295.14
XLogP 0.88
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CNS(=O)(=O)Cc1ccc2c(c1)c(CCN(C)C)c[nH]2
Isomeric SMILES CNS(=O)(=O)Cc1ccc2c(c1)c(CCN(C([3H])([3H])[3H])C([3H])([3H])[3H])c[nH]2
InChI InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3/i2T3,3T3
InChI Key KQKPFRSPSRPDEB-KERYDJPLSA-N
Classification
Compound class Synthetic organic
IUPAC Name
1-[3-[2-[bis(tritritiomethyl)amino]ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide
Database Links
ChEMBL Ligand CHEMBL1628680
GtoPdb PubChem SID 135651211
PubChem CID 53325948
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